Search for dissertations about: "extended ensembles"

Showing result 1 - 5 of 6 swedish dissertations containing the words extended ensembles.

  2. 1. Computer Assisted Video Microscopy : in Characterization of Capillary Ensembles

    Author : Claes Asker; Linköpings universitet; []
    Keywords : computer assisted video microscopy; capillary loops; capillary ensembles; skin microcirculation; triangulation; nearest neighbour; MEDICINE;

    Abstract : This thesis focuses on evaluation and analysis of capillary microcirculatory changes in the skin, that can be improved and extended by computer assisted video microscopy. Capillary microscopy has been used extensively, both in clinical practice and research, to study different phenomena in the microvasculature of the skin, mainly in the nailfold of fingers and toes where a large portion of the capillary loop can be observed. READ MORE

  4. 2. Optimizing sampling of important events in complex biomolecular systems

    Author : Lindahl Viveca; Berk Hess; Erik Lindahl; Bert de Groot; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; free energy calculation; adaptive sampling; extended ensembles; membrane proteins; DNA; Biological Physics; Biologisk fysik;

    Abstract : Proteins and DNA are large, complex molecules that carry out biological functions essential to all life. Their successful operation relies on adopting specific structures, stabilized by intra-molecular interactions between atoms. READ MORE

  5. 3. Variance Reduction in Analytical Chemistry : New Numerical Methods in Chemometrics and Molecular Simulation

    Author : K. Magnus Åberg; Sven P. Jacobsson; Richard G. Brereton; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; chemometrics; pulse-coupled neural networks; peak alignment; class separability; molecular dynamics; Monte Carlo; expanded ensembles; free energy; Analytical chemistry; Analytisk kemi;

    Abstract : This thesis is based on five papers addressing variance reduction in different ways. The papers have in common that they all present new numerical methods. READ MORE

  6. 4. Molecular Clouds in Starburst Galaxies

    Author : Susanne Aalto; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY;

    Abstract : Starbursts in the centres of galaxies are believed to be caused by funneling of gas towards the inner regions. Gravitational interactions between galaxies are known to cause vast rearrangements of their structure as well as induce bursts of star formation in their nuclear regions. READ MORE

  7. 5. Modeling and simulation of intrinsically disordered proteins

    Author : Joao Henriques; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Intrinsically disordered proteins; Coarse-grained models; Atomistic models; Metropolis Monte Carlo simulations; Molecular dynamics simulations; Sampling; Conformational analysis; Charge regulation; Surface adsorption;

    Abstract : This work is primarily about the development, validation and application of computer simulation models for intrinsically disordered proteins, both in solution and in the presence of uniformly charged, ideal surfaces. The models in question are either coarse-grained or atomistic in nature, and their applications are dependent on the specific purpose of each study. READ MORE